ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate

C23H25FN2O3 — CID 10222377

IUPACethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1
InChIInChI=1S/C23H25FN2O3/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22/h3-6,10,14H,2,7-9,11-13,15H2,1H3
InChIKeyWMDWUBLUFBOTJB-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.96
Rot. Bonds4

About ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate

ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate (PubChem CID 10222377) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate
PubChem CID10222377
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Nameethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1
InChIInChI=1S/C23H25FN2O3/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22/h3-6,10,14H,2,7-9,11-13,15H2,1H3
InChIKeyWMDWUBLUFBOTJB-UHFFFAOYSA-N
XLogP3.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate (CID 10222377) is ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1.
What is the InChIKey of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate?
The InChIKey is WMDWUBLUFBOTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22/h3-6,10,14H,2,7-9,11-13,15H2,1H3.
What are the key properties of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate?
ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate has a molecular weight of 396.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate is sourced from PubChem (CID 10222377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).